GALVESTON, Texas – Dr.
Laimutis Bytautas, assistant professor of chemistry at Galveston College, had
his research in quantum chemistry published in the October 2018 issue of
Computational and Theoretical Chemistry.

Dr. Bytautas and Dr. Jorge
Dukelsky of the Instituto de Estructura de la Materia co-authored the
publication titled "Seniority based energy renormalization group (O-ERG)
approach in quantum chemistry: Initial formulation and application to potential
energy surfaces.”

The investigation combines
the concept of the seniority number O (defined as the total number of singly
occupied orbitals in a determinant) with the energy renormalization group (ERG)
approach to obtain the lowest-energy electronic states on molecular potential
energy surfaces.

“In this paper we introduce a new
computational method in quantum chemistry, called O–ERG, for accurately
computing energies of quantum states of molecular systems that undergo chemical
reactions,” said Dr. Bytautas. “The understanding of how these energies vary
with changing geometries of molecular systems in terms of potential energy
surfaces allows us to predict how fast a given chemical reaction proceeds as
well as how much heat energy is released or absorbed in the process of the
chemical reaction. Furthermore, the knowledge of energy differences between
quantum states for a given geometry of molecular system provides important
information regarding spectroscopic transitions from the ground state to
excited states when packets of electromagnetic energy called photons are absorbed
or emitted.”